Wall clock time and date at job start Mon Jan 13 2020 21:12:38 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 O 2 2 C 1.21539 * 1 3 3 N 1.34778 * 120.00300 * 2 1 4 4 C 1.39930 * 119.99768 * 4.64963 * 3 2 1 5 5 C 1.38916 * 120.00038 * 324.62805 * 4 3 2 6 6 C 1.38021 * 119.99107 * 180.32462 * 5 4 3 7 7 C 1.38872 * 120.00786 * 359.93171 * 6 5 4 8 8 N 1.40231 * 119.99585 * 180.02562 * 7 6 5 9 9 N 1.40022 * 126.26017 * 179.71606 * 8 7 6 10 10 N 1.23655 * 109.32107 * 179.79833 * 9 8 7 11 11 N 1.40030 * 109.31283 * 0.45932 * 10 9 8 12 12 C 1.35054 * 107.48038 * 359.70286 * 11 10 9 13 13 O 1.21811 * 126.79938 * 179.97438 * 12 11 10 14 14 C 1.38869 * 120.00992 * 0.04855 * 7 6 5 15 15 C 1.38025 * 120.00341 * 359.97438 * 14 7 6 16 16 C 1.48054 * 120.00039 * 180.02562 * 2 1 3 17 17 C 1.39537 * 119.96736 * 179.72233 * 16 2 1 18 18 C 1.37967 * 119.90591 * 179.79771 * 17 16 2 19 19 C 1.39061 * 119.90851 * 0.44336 * 18 17 16 20 Xx 1.57089 * 132.77053 * 179.76506 * 19 18 17 21 20 O 1.42004 * 126.47206 * 0.03791 * 20 19 18 22 21 O 1.42087 * 107.05223 * 180.02562 * 20 19 18 23 22 C 1.42651 * 108.79904 * 0.02562 * 22 20 19 24 23 C 1.39482 * 120.35008 * 359.81220 * 19 18 17 25 24 C 1.37845 * 119.80307 * 359.96014 * 24 19 18 26 25 H 0.96990 * 120.00334 * 184.64276 * 3 2 1 27 26 H 1.08000 * 120.00292 * 0.25674 * 5 4 3 28 27 H 1.08007 * 119.99629 * 179.97438 * 6 5 4 29 28 H 1.07993 * 120.00082 * 179.97438 * 14 7 6 30 29 H 1.07997 * 120.00207 * 179.97438 * 15 14 7 31 30 H 1.07994 * 120.04385 * 359.97438 * 17 16 2 32 31 H 1.08005 * 120.04520 * 180.22576 * 18 17 16 33 32 H 0.96697 * 113.99409 * 179.97438 * 21 20 19 34 33 H 1.08997 * 109.50048 * 240.01328 * 23 22 20 35 34 H 1.08996 * 109.50342 * 119.98005 * 23 22 20 36 35 H 1.07996 * 120.01561 * 179.97438 * 25 24 19 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2154 0.0000 0.0000 3 7 1.8893 1.1672 0.0000 4 6 1.1932 2.3770 0.0982 5 6 -0.0495 2.5145 -0.5074 6 6 -0.7330 3.7101 -0.4160 7 6 -0.1793 4.7751 0.2824 8 7 -0.8742 5.9895 0.3755 9 7 -0.4443 7.1402 1.0475 10 7 -1.2968 8.0277 0.9257 11 7 -2.3701 7.5383 0.1713 12 6 -2.0831 6.2613 -0.1617 13 8 -2.7774 5.5044 -0.8165 14 6 1.0627 4.6377 0.8882 15 6 1.7469 3.4424 0.7967 16 6 1.9557 -1.2822 -0.0006 17 6 3.3510 -1.2814 -0.0064 18 6 4.0396 -2.4769 -0.0027 19 6 3.3411 -3.6794 -0.0025 20 8 5.1419 -5.6526 -0.0044 21 8 2.6263 -5.9782 -0.0033 22 6 1.4881 -5.1183 -0.0028 23 6 1.9463 -3.6842 -0.0021 24 6 1.2570 -2.4905 -0.0010 25 1 2.8569 1.1686 -0.0680 26 1 -0.4801 1.6863 -1.0505 27 1 -1.6989 3.8172 -0.8872 28 1 1.4934 5.4661 1.4309 29 1 2.7129 3.3357 1.2675 30 1 3.8912 -0.3462 -0.0110 31 1 5.1197 -2.4789 -0.0036 32 1 5.2195 -6.6164 -0.0047 33 1 0.8886 -5.3089 0.8873 34 1 0.8880 -5.3084 -0.8925 35 1 0.1771 -2.4902 -0.0011 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300020025168.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 21:12:38 Heat of formation + Delta-G solvation = 144.741368 kcal Electronic energy + Delta-G solvation = -27010.885316 eV Core-core repulsion = 22632.288812 eV Total energy + Delta-G solvation = -4378.596504 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 325.099 amu Computer time = 1.17 seconds Orbital eigenvalues (eV) -42.69288 -42.11072 -40.71786 -39.45322 -38.19204 -36.48543 -36.19063 -34.14790 -33.22928 -32.77418 -32.30512 -32.00851 -31.46374 -29.43099 -26.84511 -25.64138 -24.60771 -23.87179 -23.38256 -22.63818 -21.87044 -21.16787 -19.50052 -19.02120 -18.44233 -17.23715 -16.93673 -16.78636 -16.65529 -16.38549 -16.21613 -16.02074 -15.78354 -15.65210 -15.28615 -15.14993 -14.96621 -14.78527 -14.51847 -14.24977 -14.12245 -13.95553 -13.87544 -13.85677 -13.11460 -12.73289 -12.62264 -12.14609 -11.66839 -11.54119 -11.30532 -11.09503 -10.92990 -10.80405 -10.48505 -10.22581 -10.08280 -9.99239 -9.48010 -8.70460 -6.97648 -3.08232 -1.12315 -0.47554 0.02592 0.36639 1.12209 1.32164 1.55129 1.67755 2.11779 2.30745 2.74738 2.81887 2.86303 3.10177 3.21529 3.44083 3.70458 3.88308 3.99205 4.01067 4.23271 4.25574 4.31559 4.35152 4.42318 4.43465 4.52861 4.57456 4.68368 4.78012 4.82564 4.86424 5.11392 5.20565 5.31932 5.33791 5.37342 5.65134 5.73167 6.06075 6.24881 6.25552 6.91722 7.36005 7.87725 Molecular weight = 325.10amu Principal moments of inertia in cm(-1) A = 0.036315 B = 0.002251 C = 0.002141 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 770.842638 B =12436.392227 C =13075.468847 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.542 6.542 2 C 0.560 3.440 3 N -0.635 5.635 4 C 0.119 3.881 5 C -0.092 4.092 6 C -0.157 4.157 7 C 0.141 3.859 8 N -0.453 5.453 9 N -0.078 5.078 10 N -0.056 5.056 11 N -0.545 5.545 12 C 0.538 3.462 13 O -0.637 6.637 14 C -0.123 4.123 15 C -0.085 4.085 16 C -0.102 4.102 17 C -0.011 4.011 18 C -0.100 4.100 19 C 0.289 3.711 20 O -0.657 6.657 21 O -0.515 6.515 22 C 0.076 3.924 23 C -0.077 4.077 24 C -0.024 4.024 25 H 0.435 0.565 26 H 0.139 0.861 27 H 0.115 0.885 28 H 0.145 0.855 29 H 0.190 0.810 30 H 0.224 0.776 31 H 0.210 0.790 32 H 0.352 0.648 33 H 0.086 0.914 34 H 0.086 0.914 35 H 0.184 0.816 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.169 -18.257 1.421 26.510 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 O -0.419 6.419 2 C 0.348 3.652 3 N -0.283 5.283 4 C 0.025 3.975 5 C -0.113 4.113 6 C -0.179 4.179 7 C 0.045 3.955 8 N -0.276 5.276 9 N -0.075 5.075 10 N -0.054 5.054 11 N -0.435 5.435 12 C 0.232 3.768 13 O -0.519 6.519 14 C -0.145 4.145 15 C -0.105 4.105 16 C -0.106 4.106 17 C -0.028 4.028 18 C -0.117 4.117 19 C 0.279 3.721 20 O -0.489 6.489 21 O -0.461 6.461 22 C -0.005 4.005 23 C -0.077 4.077 24 C -0.042 4.042 25 H 0.278 0.722 26 H 0.157 0.843 27 H 0.133 0.867 28 H 0.163 0.837 29 H 0.207 0.793 30 H 0.241 0.759 31 H 0.226 0.774 32 H 0.188 0.812 33 H 0.104 0.896 34 H 0.104 0.896 35 H 0.201 0.799 Dipole moment (debyes) X Y Z Total from point charges 18.028 -16.983 1.496 24.812 hybrid contribution -0.134 -2.182 -0.580 2.262 sum 17.894 -19.165 0.916 26.236 Atomic orbital electron populations 1.90902 1.15063 1.87203 1.48693 1.18276 0.86881 0.83767 0.76242 1.42931 1.11633 1.02192 1.71574 1.17471 0.93442 0.86908 0.99722 1.21010 0.95342 0.95626 0.99303 1.21183 1.01955 0.92890 1.01907 1.18305 0.93988 0.83227 0.99947 1.50046 1.18787 1.11635 1.47121 1.79355 1.21200 0.90649 1.16310 1.78903 0.97871 1.20430 1.08221 1.80370 1.18758 1.09607 1.34734 1.20581 0.82062 0.89480 0.84726 1.90646 1.56638 1.55557 1.49039 1.20909 0.92098 1.00204 1.01250 1.21064 1.02001 0.89901 0.97580 1.20004 0.94612 0.92329 1.03620 1.21851 0.90807 0.96205 0.93951 1.22031 1.06508 0.83708 0.99435 1.30520 0.80471 0.53338 1.07815 1.93399 1.30477 1.25078 1.99990 1.95000 1.21915 1.31743 1.97395 1.20913 0.92229 0.84662 1.02744 1.22584 0.86564 0.97517 1.01080 1.21104 1.02690 0.86377 0.94053 0.72231 0.84292 0.86729 0.83698 0.79330 0.75937 0.77356 0.81226 0.89644 0.89617 0.79912 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.54 -12.54 13.77 -3.84 -0.05 -12.59 16 2 C 0.56 6.99 7.62 86.85 0.66 7.65 16 3 N -0.64 -5.83 5.28 -305.81 -1.61 -7.45 16 4 C 0.12 2.44 6.30 38.17 0.24 2.68 16 5 C -0.09 -2.84 8.69 22.38 0.19 -2.65 16 6 C -0.16 -6.55 9.39 22.37 0.21 -6.34 16 7 C 0.14 6.02 6.69 38.10 0.25 6.28 16 8 N -0.45 -23.91 3.80 -316.13 -1.20 -25.11 16 9 N -0.08 -3.99 12.85 37.02 0.48 -3.51 16 10 N -0.06 -3.09 13.66 37.02 0.51 -2.59 16 11 N -0.54 -33.65 12.93 -184.03 -2.38 -36.02 16 12 C 0.54 33.06 9.05 178.88 1.62 34.68 16 13 O -0.64 -41.30 15.32 -4.70 -0.07 -41.37 16 14 C -0.12 -3.74 9.66 22.37 0.22 -3.53 16 15 C -0.09 -1.61 9.96 22.38 0.22 -1.39 16 16 C -0.10 -0.52 5.88 -20.04 -0.12 -0.63 16 17 C -0.01 0.03 9.53 22.52 0.21 0.24 16 18 C -0.10 -0.14 10.08 22.40 0.23 0.08 16 19 C 0.29 3.51 10.27 22.77 0.23 3.74 16 20 O -0.66 -19.31 18.54 -128.57 -2.38 -21.69 16 21 O -0.52 -14.94 15.05 -128.57 -1.94 -16.87 16 22 C 0.08 1.31 7.74 71.19 0.55 1.86 16 23 C -0.08 -0.85 6.30 -19.70 -0.12 -0.98 16 24 C -0.02 -0.18 9.58 22.50 0.22 0.03 16 25 H 0.44 -0.94 6.85 -92.72 -0.64 -1.57 16 26 H 0.14 4.26 6.22 -2.91 -0.02 4.24 16 27 H 0.11 5.77 5.52 -2.91 -0.02 5.75 16 28 H 0.15 4.18 7.70 -2.91 -0.02 4.16 16 29 H 0.19 1.36 8.06 -2.91 -0.02 1.34 16 30 H 0.22 -2.85 6.40 -2.91 -0.02 -2.87 16 31 H 0.21 -0.69 8.06 -2.91 -0.02 -0.72 16 32 H 0.35 8.99 9.30 -74.06 -0.69 8.30 16 33 H 0.09 1.25 8.14 -2.39 -0.02 1.23 16 34 H 0.09 1.25 8.14 -2.39 -0.02 1.23 16 35 H 0.18 1.41 7.64 -2.91 -0.02 1.39 16 Total: -1.00 -97.66 319.97 -5.35 -103.00 By element: Atomic # 1 Polarization: 23.98 SS G_CDS: -1.51 Total: 22.48 kcal Atomic # 6 Polarization: 36.91 SS G_CDS: 4.82 Total: 41.73 kcal Atomic # 7 Polarization: -70.47 SS G_CDS: -4.21 Total: -74.68 kcal Atomic # 8 Polarization: -88.08 SS G_CDS: -4.44 Total: -92.53 kcal Total: -97.66 -5.35 -103.00 kcal The number of atoms in the molecule is 35 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300020025168.mol2 36 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 247.745 kcal (2) G-P(sol) polarization free energy of solvation -97.655 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 150.090 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.348 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -103.003 kcal (6) G-S(sol) free energy of system = (1) + (5) 144.741 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.17 seconds